CID 504869

N-[n-.alpha.-(4,8-dihydroxyquinoline-2-carbonyl)-o-delta-tert-butyl-l-glutamyl]-2-(2'-thiophenyl)ethylamine

Structural Information

Molecular Formula
C27H31N3O6S
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)NCCC1=CC=CCC1=S)NC(=O)C2=CC(=O)C3=C(N2)C(=CC=C3)O
InChI
InChI=1S/C27H31N3O6S/c1-27(2,3)36-23(33)12-11-18(25(34)28-14-13-16-7-4-5-10-22(16)37)30-26(35)19-15-21(32)17-8-6-9-20(31)24(17)29-19/h4-9,15,18,31H,10-14H2,1-3H3,(H,28,34)(H,29,32)(H,30,35)/t18-/m0/s1
InChIKey
PTLZWXWZHSXFOF-SFHVURJKSA-N
Compound name
tert-butyl (4S)-4-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-5-oxo-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.19336 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.20064 223.0
[M+Na]+ 548.18258 223.9
[M-H]- 524.18608 224.7
[M+NH4]+ 543.22718 226.0
[M+K]+ 564.15652 219.3
[M+H-H2O]+ 508.19062 214.1
[M+HCOO]- 570.19156 230.1
[M+CH3COO]- 584.20721 246.3
[M+Na-2H]- 546.16803 221.3
[M]+ 525.19281 225.0
[M]- 525.19391 225.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.